#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:03:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179229 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/49/4314906.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4314906
loop_
_publ_author_name
'Fabrice Pointillart'
'Thomas Cauchy'
'Yann Le Gal'
'Stéphane Golhen'
'Olivier Cador'
'Lahcène Ouahab'
_publ_contact_author_address
;Organométalliques et Matériaux Moléculaires
UMR 6226 CNRS-UR1 Sciences Chimiques de Rennes
Université de Rennes 1
35042, Rennes Cedex
France
;
_publ_contact_author_email       lacene.ouahab@univ-rennes1.fr
_publ_contact_author_fax         '+33(0)2 23 23 68 40'
_publ_contact_author_name        Ouahab
_publ_contact_author_phone       '+33(0)2 23 23 56 59'
_publ_section_title
;
 Experimental and Theoretical Studies on Photophysical Properties: Tuning
 Redox-Active Amido-Tetrathiafulvalene Derivatives in Paramagnetic
 Coordination Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1947
_journal_page_last               1960
_journal_paper_doi               10.1021/ic9023426
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C42 H22 Cu2 F24 N6 O12 S8'
_chemical_formula_weight         1642.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.972(5)
_cell_angle_beta                 94.610(5)
_cell_angle_gamma                93.274(5)
_cell_formula_units_Z            2
_cell_length_a                   9.548(5)
_cell_length_b                   14.816(5)
_cell_length_c                   21.493(5)
_cell_measurement_reflns_used    12189
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.733
_cell_measurement_theta_min      0.998
_cell_volume                     3013(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare al, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  kappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22554
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         12717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1135P)²+0.6515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                7958
_reflns_number_total             12717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9023426_si_002_3.cif
_cod_data_source_block           6
_cod_database_code               4314906
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0610(7) 0.4460(4) 0.3512(3) 0.0831(18) Uani 1 1 d . . .
H1 H -0.1547 0.4252 0.3513 0.100 Uiso 1 1 calc R . .
C2 C 0.0045(7) 0.4399(4) 0.2987(3) 0.0844(18) Uani 1 1 d . . .
H2 H -0.0423 0.4151 0.2609 0.101 Uiso 1 1 calc R . .
C3 C 0.1900(6) 0.5121(3) 0.3835(2) 0.0627(13) Uani 1 1 d . . .
C4 C 0.3109(5) 0.5489(3) 0.4155(2) 0.0554(11) Uani 1 1 d . . .
C5 C 0.5638(5) 0.6168(3) 0.4419(2) 0.0569(11) Uani 1 1 d . . .
H5 H 0.6564 0.6382 0.4392 0.068 Uiso 1 1 calc R . .
C6 C 0.5021(5) 0.6296(3) 0.4957(2) 0.0489(10) Uani 1 1 d . . .
C7 C 0.5672(5) 0.6730(3) 0.5572(2) 0.0478(10) Uani 1 1 d . . .
C8 C 0.7907(4) 0.7368(3) 0.6127(2) 0.0477(9) Uani 1 1 d . . .
C9 C 0.9285(5) 0.7642(3) 0.6057(2) 0.0536(11) Uani 1 1 d . . .
H9 H 0.9594 0.7594 0.5657 0.064 Uiso 1 1 calc R . .
C10 C 0.9720(5) 0.8028(3) 0.7103(2) 0.0538(11) Uani 1 1 d . . .
H10 H 1.0343 0.8264 0.7440 0.065 Uiso 1 1 calc R . .
C11 C 0.7484(5) 0.7442(3) 0.6736(2) 0.0501(10) Uani 1 1 d . . .
H11 H 0.6564 0.7266 0.6807 0.060 Uiso 1 1 calc R . .
C12 C 1.1292(10) 0.9112(8) 0.9221(4) 0.105(3) Uani 1 1 d . . .
C13 C 1.0400(5) 0.8283(5) 0.8897(2) 0.0699(15) Uani 1 1 d . A .
C14 C 1.0562(6) 0.7446(5) 0.9109(3) 0.0774(16) Uani 1 1 d . . .
H14 H 1.1151 0.7412 0.9471 0.093 Uiso 1 1 calc R A .
C15 C 0.9905(7) 0.6653(4) 0.8817(3) 0.0739(15) Uani 1 1 d . A .
C16 C 1.0298(12) 0.5761(8) 0.9057(5) 0.123(3) Uani 1 1 d . . .
C17 C 0.6022(8) 0.7953(7) 0.9854(3) 0.101(2) Uani 1 1 d . . .
C18 C 0.6128(6) 0.7762(4) 0.9152(2) 0.0653(13) Uani 1 1 d . A .
C19 C 0.4934(6) 0.7419(5) 0.8772(3) 0.0787(16) Uani 1 1 d . . .
H19 H 0.4086 0.7320 0.8948 0.094 Uiso 1 1 calc R . .
C20 C 0.4999(5) 0.7229(4) 0.8144(2) 0.0714(14) Uani 1 1 d . A .
C21 C 0.3641(8) 0.6880(10) 0.7750(4) 0.126(4) Uani 1 1 d . . .
C22 C -0.2232(7) 0.9584(4) 0.3158(3) 0.0821(17) Uani 1 1 d . . .
H22 H -0.3202 0.9551 0.3180 0.099 Uiso 1 1 calc R . .
C23 C -0.1683(7) 0.9537(5) 0.2613(3) 0.0874(19) Uani 1 1 d . . .
H23 H -0.2254 0.9482 0.2239 0.105 Uiso 1 1 calc R . .
C24 C 0.0427(5) 0.9812(3) 0.3429(2) 0.0551(11) Uani 1 1 d . . .
C25 C 0.1710(5) 1.0068(3) 0.3725(2) 0.0512(10) Uani 1 1 d . . .
C26 C 0.4275(5) 1.0681(3) 0.3958(2) 0.0555(11) Uani 1 1 d . . .
H26 H 0.5196 1.0894 0.3918 0.067 Uiso 1 1 calc R . .
C27 C 0.3724(5) 1.0767(3) 0.4513(2) 0.0488(10) Uani 1 1 d . . .
C28 C 0.4407(5) 1.1168(3) 0.5123(2) 0.0486(10) Uani 1 1 d . . .
C29 C 0.6602(4) 1.1899(3) 0.5666(2) 0.0457(9) Uani 1 1 d . . .
C30 C 0.8009(4) 1.2117(3) 0.5594(2) 0.0525(10) Uani 1 1 d . . .
H30 H 0.8335 1.2000 0.5201 0.063 Uiso 1 1 calc R . .
C31 C 0.8417(4) 1.2633(3) 0.6617(2) 0.0532(11) Uani 1 1 d . . .
H31 H 0.9046 1.2881 0.6949 0.064 Uiso 1 1 calc R . .
C32 C 0.6158(5) 1.2087(3) 0.6259(2) 0.0475(9) Uani 1 1 d . . .
H32 H 0.5221 1.1961 0.6329 0.057 Uiso 1 1 calc R . .
C33 C 1.0054(7) 1.2347(5) 0.8805(3) 0.0789(17) Uani 1 1 d . . .
C34 C 0.8610(5) 1.2102(4) 0.8441(2) 0.0618(13) Uani 1 1 d . B .
C35 C 0.7781(6) 1.1418(4) 0.8630(3) 0.0738(15) Uani 1 1 d . . .
H35 H 0.8096 1.1143 0.8984 0.089 Uiso 1 1 calc R B .
C36 C 0.6475(6) 1.1107(4) 0.8318(3) 0.0678(13) Uani 1 1 d . B .
C37 C 0.5748(10) 1.0260(6) 0.8536(4) 0.103(2) Uani 1 1 d . . .
C38 C 0.5424(10) 1.4496(8) 0.9138(4) 0.123(3) Uani 1 1 d . . .
C39 C 0.5252(6) 1.3907(4) 0.8515(3) 0.0721(15) Uani 1 1 d . B .
C40 C 0.3943(6) 1.3847(4) 0.8170(3) 0.0708(14) Uani 1 1 d . . .
H40 H 0.3194 1.4131 0.8337 0.085 Uiso 1 1 calc R . .
C41 C 0.3745(5) 1.3376(3) 0.7588(2) 0.0530(10) Uani 1 1 d . B .
C42 C 0.2329(6) 1.3384(4) 0.7223(2) 0.0683(14) Uani 1 1 d . . .
N1 N 0.7054(4) 0.7011(3) 0.55909(19) 0.0517(9) Uani 1 1 d . . .
N2 N 1.0196(4) 0.7973(3) 0.65357(18) 0.0557(9) Uani 1 1 d . . .
N3 N 0.8410(4) 0.7770(2) 0.72224(17) 0.0493(8) Uani 1 1 d . . .
N4 N 0.5762(4) 1.1510(3) 0.51369(19) 0.0493(9) Uani 1 1 d . . .
N5 N 0.8913(4) 1.2486(3) 0.60637(19) 0.0573(10) Uani 1 1 d . . .
N6 N 0.7080(4) 1.2455(2) 0.67370(16) 0.0466(8) Uani 1 1 d . . .
O1 O 0.4961(3) 0.6811(2) 0.60188(15) 0.0591(8) Uani 1 1 d . . .
O2 O 0.9591(4) 0.8488(3) 0.84412(16) 0.0664(9) Uani 1 1 d . . .
O11W O 0.8515(4) 0.7472(4) 0.45307(18) 0.0714(10) Uani 1 1 d . . .
O3 O 0.8982(4) 0.6571(3) 0.83610(19) 0.0777(10) Uani 1 1 d . . .
O12W O 0.2827(5) 0.8104(4) 0.5965(2) 0.0726(12) Uani 1 1 d . . .
O4 O 0.7308(4) 0.7951(3) 0.89806(16) 0.0736(10) Uani 1 1 d . . .
O5 O 0.6009(4) 0.7329(3) 0.78194(16) 0.0719(10) Uani 1 1 d . . .
O6 O 0.3745(3) 1.1171(3) 0.55913(15) 0.0648(9) Uani 1 1 d . . .
O7 O 0.8384(3) 1.2582(2) 0.79873(15) 0.0599(8) Uani 1 1 d . . .
O8 O 0.5825(4) 1.1428(3) 0.78721(18) 0.0706(9) Uani 1 1 d . . .
O9 O 0.6326(4) 1.3534(3) 0.83735(18) 0.0770(11) Uani 1 1 d . . .
O10 O 0.4609(3) 1.2946(2) 0.72921(15) 0.0613(8) Uani 1 1 d . . .
F1 F 1.189(3) 0.8999(14) 0.9746(7) 0.134(7) Uani 0.58(3) 1 d P A 1
F2 F 1.072(3) 0.9840(11) 0.9236(16) 0.162(11) Uani 0.58(3) 1 d P A 1
F3 F 1.240(3) 0.916(2) 0.8829(10) 0.177(9) Uani 0.58(3) 1 d P A 1
F1A F 1.248(3) 0.882(3) 0.958(2) 0.209(18) Uani 0.42(3) 1 d P A 2
F2A F 1.058(5) 0.954(3) 0.961(2) 0.22(2) Uani 0.42(3) 1 d P A 2
F3A F 1.177(4) 0.969(2) 0.8860(8) 0.136(11) Uani 0.42(3) 1 d P A 2
F4 F 1.0502(16) 0.5185(5) 0.8652(4) 0.293(7) Uani 1 1 d . A .
F5 F 1.1359(12) 0.5807(6) 0.9432(6) 0.269(6) Uani 1 1 d . A .
F6 F 0.9430(10) 0.5447(7) 0.9370(6) 0.287(7) Uani 1 1 d . A .
F7 F 0.4790(6) 0.7871(6) 1.0027(2) 0.200(4) Uani 1 1 d . . .
F8 F 0.6618(10) 0.8712(5) 1.0076(2) 0.204(4) Uani 1 1 d . . .
F9 F 0.6699(8) 0.7387(6) 1.0157(2) 0.187(3) Uani 1 1 d . . .
F10 F 0.2615(6) 0.6708(8) 0.8031(3) 0.269(6) Uani 1 1 d . . .
F11 F 0.3329(8) 0.7325(9) 0.7317(4) 0.244(5) Uani 1 1 d . . .
F12 F 0.3887(8) 0.6128(7) 0.7401(5) 0.236(5) Uani 1 1 d . . .
F13 F 1.1077(13) 1.2051(13) 0.8488(7) 0.108(7) Uani 0.61(3) 1 d P B 3
F14 F 1.0181(13) 1.2029(17) 0.9356(6) 0.116(7) Uani 0.61(3) 1 d P B 3
F15 F 1.0337(16) 1.3235(6) 0.8900(10) 0.112(6) Uani 0.61(3) 1 d P B 3
F13A F 1.094(3) 1.265(4) 0.8504(15) 0.19(2) Uani 0.39(3) 1 d P B 4
F14A F 1.057(4) 1.1586(15) 0.897(3) 0.185(18) Uani 0.39(3) 1 d P B 4
F15A F 0.992(2) 1.280(4) 0.9304(15) 0.188(18) Uani 0.39(3) 1 d P B 4
F16 F 0.6155(18) 1.0102(10) 0.9095(4) 0.129(5) Uani 0.64(2) 1 d P B 5
F17 F 0.588(4) 0.9585(8) 0.8176(6) 0.185(12) Uani 0.64(2) 1 d P B 5
F18 F 0.4403(14) 1.0385(15) 0.8580(11) 0.188(11) Uani 0.64(2) 1 d P B 5
F16A F 0.654(3) 0.962(3) 0.863(4) 0.29(3) Uani 0.36(2) 1 d P B 6
F17A F 0.487(2) 0.9812(14) 0.8001(11) 0.110(7) Uani 0.36(2) 1 d P B 6
F18A F 0.483(7) 1.039(3) 0.886(2) 0.30(3) Uani 0.36(2) 1 d P B 6
F19 F 0.6277(7) 1.4228(5) 0.9545(2) 0.182(3) Uani 1 1 d . . .
F20 F 0.4236(7) 1.4620(7) 0.9374(3) 0.230(5) Uani 1 1 d . . .
F21 F 0.5919(12) 1.5288(5) 0.9045(4) 0.233(5) Uani 1 1 d . . .
F22 F 0.1354(3) 1.3780(3) 0.75363(17) 0.0956(11) Uani 1 1 d . . .
F23 F 0.1815(4) 1.2569(3) 0.7000(2) 0.1153(15) Uani 1 1 d . . .
F24 F 0.2435(4) 1.3851(3) 0.67168(17) 0.1003(12) Uani 1 1 d . . .
S1 S 0.03354(18) 0.49378(11) 0.41887(8) 0.0817(4) Uani 1 1 d . . .
S2 S 0.17872(18) 0.47944(10) 0.30293(6) 0.0745(4) Uani 1 1 d . . .
S4 S 0.32590(14) 0.58830(8) 0.49575(5) 0.0576(3) Uani 1 1 d . . .
S3 S 0.46693(16) 0.55988(9) 0.37823(6) 0.0653(3) Uani 1 1 d . . .
S5 S -0.10858(14) 0.97074(10) 0.38358(6) 0.0656(3) Uani 1 1 d . . .
S6 S 0.01295(17) 0.95826(10) 0.26175(6) 0.0731(4) Uani 1 1 d . . .
S8 S 0.19788(12) 1.03368(8) 0.45402(5) 0.0527(3) Uani 1 1 d . . .
S7 S 0.32310(14) 1.01614(9) 0.33190(6) 0.0614(3) Uani 1 1 d . . .
Cu1 Cu 0.78877(6) 0.77831(4) 0.81226(3) 0.05558(18) Uani 1 1 d . A .
Cu2 Cu 0.65035(6) 1.27403(4) 0.76183(3) 0.05458(18) Uani 1 1 d . B .
H1N H 0.737(6) 0.705(4) 0.525(3) 0.072(17) Uiso 1 1 d . . .
H1W H 0.878(7) 0.691(5) 0.453(3) 0.09(2) Uiso 1 1 d . . .
H2W H 0.815(6) 0.797(4) 0.443(3) 0.074(19) Uiso 1 1 d . . .
H3W H 0.235(8) 0.831(5) 0.608(3) 0.08(3) Uiso 1 1 d . . .
H4N H 0.617(6) 1.147(3) 0.484(3) 0.056(15) Uiso 1 1 d . . .
H4W H 0.323(7) 0.761(4) 0.608(3) 0.08(2) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 117.8(5) . . ?
C1 C2 S2 117.9(5) . . ?
C4 C3 S1 123.1(4) . . ?
C4 C3 S2 122.2(4) . . ?
S1 C3 S2 114.6(3) . . ?
C3 C4 S3 120.9(4) . . ?
C3 C4 S4 124.1(4) . . ?
S3 C4 S4 114.9(3) . . ?
C6 C5 S3 118.1(4) . . ?
C5 C6 C7 127.5(4) . . ?
C5 C6 S4 117.5(4) . . ?
C7 C6 S4 115.0(3) . . ?
O1 C7 N1 124.3(4) . . ?
O1 C7 C6 119.7(4) . . ?
N1 C7 C6 116.0(4) . . ?
C9 C8 C11 116.8(4) . . ?
C9 C8 N1 118.1(4) . . ?
C11 C8 N1 125.0(4) . . ?
N2 C9 C8 123.2(4) . . ?
N2 C10 N3 124.8(4) . . ?
N3 C11 C8 120.0(4) . . ?
F2 C12 F1 110.9(14) . . ?
F2 C12 F2A 45.4(18) . . ?
F1 C12 F2A 76(2) . . ?
F2 C12 F3A 64.5(15) . . ?
F1 C12 F3A 123.0(12) . . ?
F2A C12 F3A 107(2) . . ?
F2 C12 F3 108.5(16) . . ?
F1 C12 F3 104.1(14) . . ?
F2A C12 F3 146.7(15) . . ?
F3A C12 F3 44.2(13) . . ?
F2 C12 F1A 132.2(17) . . ?
F1 C12 F1A 31.2(17) . . ?
F2A C12 F1A 106(2) . . ?
F3A C12 F1A 107(2) . . ?
F3 C12 F1A 75.3(17) . . ?
F2 C12 C13 115.9(10) . . ?
F1 C12 C13 115.1(11) . . ?
F2A C12 C13 109.4(13) . . ?
F3A C12 C13 116.6(9) . . ?
F3 C12 C13 100.8(11) . . ?
F1A C12 C13 109.6(17) . . ?
O2 C13 C14 128.3(5) . . ?
O2 C13 C12 112.2(6) . . ?
C14 C13 C12 119.6(6) . . ?
C13 C14 C15 123.8(5) . . ?
O3 C15 C14 127.3(5) . . ?
O3 C15 C16 114.2(7) . . ?
C14 C15 C16 118.5(7) . . ?
F4 C16 F6 107.6(13) . . ?
F4 C16 F5 105.2(11) . . ?
F6 C16 F5 100.5(10) . . ?
F4 C16 C15 114.1(8) . . ?
F6 C16 C15 112.9(9) . . ?
F5 C16 C15 115.4(11) . . ?
F7 C17 F8 110.2(9) . . ?
F7 C17 F9 104.0(8) . . ?
F8 C17 F9 102.8(7) . . ?
F7 C17 C18 115.1(6) . . ?
F8 C17 C18 113.1(7) . . ?
F9 C17 C18 110.6(7) . . ?
O4 C18 C19 126.7(5) . . ?
O4 C18 C17 114.3(5) . . ?
C19 C18 C17 119.0(5) . . ?
C20 C19 C18 120.4(5) . . ?
O5 C20 C19 129.7(5) . . ?
O5 C20 C21 112.5(5) . . ?
C19 C20 C21 117.8(5) . . ?
F11 C21 F10 110.6(11) . . ?
F11 C21 F12 96.3(8) . . ?
F10 C21 F12 107.5(11) . . ?
F11 C21 C20 114.3(9) . . ?
F10 C21 C20 117.2(6) . . ?
F12 C21 C20 108.7(9) . . ?
C23 C22 S5 118.0(5) . . ?
C22 C23 S6 117.9(5) . . ?
C25 C24 S6 123.2(4) . . ?
C25 C24 S5 122.2(4) . . ?
S6 C24 S5 114.6(3) . . ?
C24 C25 S7 122.3(4) . . ?
C24 C25 S8 122.6(4) . . ?
S7 C25 S8 115.1(3) . . ?
C27 C26 S7 118.3(4) . . ?
C26 C27 C28 128.3(4) . . ?
C26 C27 S8 117.4(4) . . ?
C28 C27 S8 114.2(3) . . ?
O6 C28 N4 123.2(4) . . ?
O6 C28 C27 119.4(4) . . ?
N4 C28 C27 117.3(4) . . ?
C32 C29 C30 116.7(4) . . ?
C32 C29 N4 125.9(4) . . ?
C30 C29 N4 117.4(4) . . ?
N5 C30 C29 122.9(4) . . ?
N5 C31 N6 125.1(4) . . ?
N6 C32 C29 120.3(4) . . ?
F13A C33 F15A 114(2) . . ?
F13A C33 F13 42(3) . . ?
F15A C33 F13 138.0(12) . . ?
F13A C33 F14 129.8(12) . . ?
F15A C33 F14 56(2) . . ?
F13 C33 F14 107.7(10) . . ?
F13A C33 F14A 103.3(19) . . ?
F15A C33 F14A 104.6(19) . . ?
F13 C33 F14A 64(2) . . ?
F14 C33 F14A 50(2) . . ?
F13A C33 F15 64(3) . . ?
F15A C33 F15 56(2) . . ?
F13 C33 F15 104.6(10) . . ?
F14 C33 F15 106.7(10) . . ?
F14A C33 F15 139.7(11) . . ?
F13A C33 C34 115.1(11) . . ?
F15A C33 C34 110.5(11) . . ?
F13 C33 C34 111.4(7) . . ?
F14 C33 C34 113.7(7) . . ?
F14A C33 C34 107.8(10) . . ?
F15 C33 C34 112.2(6) . . ?
O7 C34 C35 129.3(5) . . ?
O7 C34 C33 112.5(5) . . ?
C35 C34 C33 118.2(5) . . ?
C34 C35 C36 123.3(5) . . ?
O8 C36 C35 128.1(5) . . ?
O8 C36 C37 114.7(6) . . ?
C35 C36 C37 117.2(6) . . ?
F18A C37 F17 128(2) . . ?
F18A C37 F16A 119(3) . . ?
F17 C37 F16A 53(3) . . ?
F18A C37 F16 71(4) . . ?
F17 C37 F16 109.4(12) . . ?
F16A C37 F16 60(4) . . ?
F18A C37 F18 32(3) . . ?
F17 C37 F18 110.0(17) . . ?
F16A C37 F18 134.9(18) . . ?
F16 C37 F18 101.9(12) . . ?
F18A C37 F17A 97(3) . . ?
F17 C37 F17A 47.0(13) . . ?
F16A C37 F17A 98(3) . . ?
F16 C37 F17A 138.2(11) . . ?
F18 C37 F17A 68.0(12) . . ?
F18A C37 C36 115(2) . . ?
F17 C37 C36 111.2(10) . . ?
F16A C37 C36 115.4(16) . . ?
F16 C37 C36 114.2(9) . . ?
F18 C37 C36 109.7(9) . . ?
F17A C37 C36 107.2(10) . . ?
F19 C38 F21 105.1(9) . . ?
F19 C38 F20 109.4(10) . . ?
F21 C38 F20 105.3(9) . . ?
F19 C38 C39 114.8(6) . . ?
F21 C38 C39 108.8(9) . . ?
F20 C38 C39 112.7(7) . . ?
O9 C39 C40 127.4(5) . . ?
O9 C39 C38 114.6(5) . . ?
C40 C39 C38 118.1(5) . . ?
C41 C40 C39 120.9(5) . . ?
O10 C41 C40 128.8(5) . . ?
O10 C41 C42 112.9(4) . . ?
C40 C41 C42 118.3(4) . . ?
F23 C42 F22 107.9(5) . . ?
F23 C42 F24 105.1(5) . . ?
F22 C42 F24 104.9(5) . . ?
F23 C42 C41 112.8(5) . . ?
F22 C42 C41 114.7(4) . . ?
F24 C42 C41 110.6(5) . . ?
C7 N1 C8 125.9(4) . . ?
C9 N2 C10 116.8(4) . . ?
C10 N3 C11 118.4(4) . . ?
C10 N3 Cu1 120.3(3) . . ?
C11 N3 Cu1 121.2(3) . . ?
C28 N4 C29 126.3(4) . . ?
C31 N5 C30 116.9(4) . . ?
C31 N6 C32 118.0(4) . . ?
C31 N6 Cu2 119.6(3) . . ?
C32 N6 Cu2 122.4(3) . . ?
C13 O2 Cu1 123.7(4) . . ?
C15 O3 Cu1 118.3(4) . . ?
C18 O4 Cu1 126.9(3) . . ?
C20 O5 Cu1 126.0(3) . . ?
C34 O7 Cu2 122.4(3) . . ?
C36 O8 Cu2 119.2(4) . . ?
C39 O9 Cu2 126.1(3) . . ?
C41 O10 Cu2 125.0(3) . . ?
C1 S1 C3 94.9(3) . . ?
C2 S2 C3 94.7(3) . . ?
C6 S4 C4 93.9(2) . . ?
C5 S3 C4 95.2(2) . . ?
C22 S5 C24 94.0(3) . . ?
C23 S6 C24 94.6(3) . . ?
C27 S8 C25 93.8(2) . . ?
C26 S7 C25 94.5(2) . . ?
O5 Cu1 O2 167.60(18) . . ?
O5 Cu1 O4 90.21(15) . . ?
O2 Cu1 O4 86.36(15) . . ?
O5 Cu1 N3 89.56(14) . . ?
O2 Cu1 N3 92.34(15) . . ?
O4 Cu1 N3 172.77(16) . . ?
O5 Cu1 O3 104.85(18) . . ?
O2 Cu1 O3 87.09(16) . . ?
O4 Cu1 O3 90.12(16) . . ?
N3 Cu1 O3 96.93(15) . . ?
O10 Cu2 O7 176.66(14) . . ?
O10 Cu2 O9 91.43(14) . . ?
O7 Cu2 O9 85.23(15) . . ?
O10 Cu2 N6 91.02(14) . . ?
O7 Cu2 N6 91.96(14) . . ?
O9 Cu2 N6 154.02(18) . . ?
O10 Cu2 O8 91.13(16) . . ?
O7 Cu2 O8 89.69(15) . . ?
O9 Cu2 O8 103.28(17) . . ?
N6 Cu2 O8 102.53(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.333(10) . ?
C1 S1 1.723(6) . ?
C2 S2 1.724(7) . ?
C3 C4 1.355(7) . ?
C3 S1 1.748(6) . ?
C3 S2 1.751(5) . ?
C4 S3 1.754(5) . ?
C4 S4 1.765(5) . ?
C5 C6 1.344(7) . ?
C5 S3 1.717(5) . ?
C6 C7 1.489(6) . ?
C6 S4 1.757(5) . ?
C7 O1 1.221(5) . ?
C7 N1 1.357(6) . ?
C8 C9 1.378(6) . ?
C8 C11 1.399(6) . ?
C8 N1 1.401(6) . ?
C9 N2 1.332(6) . ?
C10 N2 1.333(6) . ?
C10 N3 1.338(6) . ?
C11 N3 1.351(5) . ?
C12 F2 1.234(17) . ?
C12 F1 1.250(14) . ?
C12 F2A 1.26(3) . ?
C12 F3A 1.298(19) . ?
C12 F3 1.41(2) . ?
C12 F1A 1.43(3) . ?
C12 C13 1.534(10) . ?
C13 O2 1.266(6) . ?
C13 C14 1.371(9) . ?
C14 C15 1.376(9) . ?
C15 O3 1.257(7) . ?
C15 C16 1.515(10) . ?
C16 F4 1.201(11) . ?
C16 F6 1.207(11) . ?
C16 F5 1.238(13) . ?
C17 F7 1.264(9) . ?
C17 F8 1.267(10) . ?
C17 F9 1.279(10) . ?
C17 C18 1.522(8) . ?
C18 O4 1.238(6) . ?
C18 C19 1.393(8) . ?
C19 C20 1.362(7) . ?
C20 O5 1.244(6) . ?
C20 C21 1.528(9) . ?
C21 F11 1.215(12) . ?
C21 F10 1.217(8) . ?
C21 F12 1.332(13) . ?
C22 C23 1.319(9) . ?
C22 S5 1.740(6) . ?
C23 S6 1.728(7) . ?
C24 C25 1.352(7) . ?
C24 S6 1.745(5) . ?
C24 S5 1.753(5) . ?
C25 S7 1.758(5) . ?
C25 S8 1.758(4) . ?
C26 C27 1.341(6) . ?
C26 S7 1.726(5) . ?
C27 C28 1.478(6) . ?
C27 S8 1.758(5) . ?
C28 O6 1.230(5) . ?
C28 N4 1.359(6) . ?
C29 C32 1.386(6) . ?
C29 C30 1.387(6) . ?
C29 N4 1.398(6) . ?
C30 N5 1.331(6) . ?
C31 N5 1.319(6) . ?
C31 N6 1.339(5) . ?
C32 N6 1.353(5) . ?
C33 F13A 1.20(2) . ?
C33 F15A 1.233(19) . ?
C33 F13 1.310(13) . ?
C33 F14 1.312(12) . ?
C33 F14A 1.322(17) . ?
C33 F15 1.322(11) . ?
C33 C34 1.537(7) . ?
C34 O7 1.269(6) . ?
C34 C35 1.360(8) . ?
C35 C36 1.401(8) . ?
C36 O8 1.245(6) . ?
C36 C37 1.526(9) . ?
C37 F18A 1.18(4) . ?
C37 F17 1.230(16) . ?
C37 F16A 1.27(3) . ?
C37 F16 1.277(12) . ?
C37 F18 1.318(17) . ?
C37 F17A 1.46(2) . ?
C38 F19 1.252(10) . ?
C38 F21 1.278(13) . ?
C38 F20 1.295(11) . ?
C38 C39 1.526(8) . ?
C39 O9 1.239(6) . ?
C39 C40 1.395(7) . ?
C40 C41 1.373(7) . ?
C41 O10 1.251(5) . ?
C41 C42 1.509(7) . ?
C42 F23 1.312(7) . ?
C42 F22 1.326(6) . ?
C42 F24 1.346(6) . ?
N3 Cu1 2.035(4) . ?
N6 Cu2 2.031(4) . ?
O2 Cu1 1.925(4) . ?
O3 Cu1 2.207(4) . ?
O4 Cu1 1.967(4) . ?
O5 Cu1 1.922(3) . ?
O7 Cu2 1.939(3) . ?
O8 Cu2 2.144(4) . ?
O9 Cu2 1.945(4) . ?
O10 Cu2 1.937(3) . ?
